MMsINC Database Search


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MMsINC code: MMs02184018

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

o1c(ccc1C(=O)C)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9NO4/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5395 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -4.63413	SlogP: 3.0574	Reactive groups: 0

Topological Properties
Globularity: 0.0752124	Sterimol/B1: 2.47259	Sterimol/B2: 3.63751	Sterimol/B3: 3.94596
Sterimol/B4: 5.299	Sterimol/L: 12.8776

Surface and Volume Properties
Accessible surface: 416.314	Positive charged surface: 202.607	Negative charged surface: 213.707	Volume: 205.5
Hydrophobic surface: 313.82	Hydrophilic surface: 102.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.